6NZV
Crystal structure of HCV NS3/4A protease in complex with compound 12
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | HCV NS3/4A protease | polymer | 203 | 21516.4 | 1 | UniProt (S4UY05) Pfam (PF02907) | Hepatitis C virus subtype 1a | |
| 2 | B (A) | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide | non-polymer | 833.0 | 1 | Chemie (L9J) | |||
| 3 | C (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 4 | D (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 5 | E (A) | water | water | 18.0 | 154 | Chemie (HOH) |
Sequence modifications
A: 1004 - 1182 (UniProt: S4UY05)
| PDB | External Database | Details |
|---|---|---|
| Gly 980 | - | expression tag |
| Ser 981 | - | expression tag |
| His 982 | - | expression tag |
| Met 983 | - | expression tag |
| Ala 984 | - | expression tag |
| Ser 985 | - | expression tag |
| Met 986 | - | expression tag |
| Lys 987 | - | expression tag |
| Lys 988 | - | expression tag |
| Lys 989 | - | expression tag |
| Gly 990 | - | expression tag |
| Ser 991 | - | expression tag |
| Val 992 | - | expression tag |
| Val 993 | - | expression tag |
| Ile 994 | - | expression tag |
| Val 995 | - | expression tag |
| Gly 996 | - | expression tag |
| Arg 997 | - | expression tag |
| Ile 998 | - | expression tag |
| Asn 999 | - | expression tag |
| Leu 1000 | - | expression tag |
| Ser 1001 | - | expression tag |
| Gly 1002 | - | expression tag |
| Asp 1003 | - | expression tag |
| Glu 1013 | Leu 1039 | variant |
| Glu 1014 | Leu 1040 | variant |
| Gln 1017 | Ile 1043 | variant |
| Glu 1018 | Val 1044 | variant |
| Gln 1021 | Leu 1047 | variant |
| Ser 1047 | Cys 1073 | variant |
| Leu 1052 | Cys 1078 | variant |
| Thr 1072 | Val 1098 | variant |
| Gln 1086 | Pro 1112 | variant |
| Ser 1159 | Cys 1185 | variant |
| Gln 1168 | Asp 1194 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 21516.4 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 994.4 | |
| All* | Total formula weight | 22510.8 |
